4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine

C23H19IN4O — CID 89360712

IUPAC4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc(CI)cc3)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H19IN4O/c24-15-16-6-10-19(11-7-16)29-20-12-8-18(9-13-20)26-22-14-21(27-23(25)28-22)17-4-2-1-3-5-17/h1-14H,15H2,(H3,25,26,27,28)
InChIKeyAPUFRAUPVBXHBY-UHFFFAOYSA-N
MW494.34 g/mol
LogP6.20
Rot. Bonds6

About 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine

4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 89360712) has the molecular formula C23H19IN4O and a molecular weight of 494.34 g/mol. Its IUPAC name is 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID89360712
Molecular FormulaC23H19IN4O
Molecular Weight494.34 g/mol
Exact Mass494.06
IUPAC Name4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc(CI)cc3)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H19IN4O/c24-15-16-6-10-19(11-7-16)29-20-12-8-18(9-13-20)26-22-14-21(27-23(25)28-22)17-4-2-1-3-5-17/h1-14H,15H2,(H3,25,26,27,28)
InChIKeyAPUFRAUPVBXHBY-UHFFFAOYSA-N
XLogP6.20
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine (CID 89360712) is 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccc(CI)cc3)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is APUFRAUPVBXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN4O/c24-15-16-6-10-19(11-7-16)29-20-12-8-18(9-13-20)26-22-14-21(27-23(25)28-22)17-4-2-1-3-5-17/h1-14H,15H2,(H3,25,26,27,28).
What are the key properties of 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine?
4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 494.34 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 89360712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).